[DFTB-Plus-User] Using DTFB with transition metal oxides

[Bálint Aradi]

Deare T. A. Tyson,

> Is it possible to use DFTB for molecular dynamics simulation on transition
> metal oxides.  I am interested in examining the magnetic system RMnO3 (R=y,
> Ho …).

 Unfortunately, I am not aware of any publicly available parameters for
those kind of systems. (See dftb.org for available parametrizations).

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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